(2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C37H47ClN4O6S — CID 137354404

About (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 137354404) has the molecular formula C37H47ClN4O6S and a molecular weight of 711.32 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 137354404
• Molecular Formula: C37H47ClN4O6S
• Molecular Weight: 711.32 g/mol
• Exact Mass: 710.29
• IUPAC Name: (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCCCOCCCCCl)c1
• InChI: InChI=1S/C37H47ClN4O6S/c1-24(2)33(42-21-28-10-4-5-11-30(28)36(42)45)37(46)41-22-29(43)19-31(41)35(44)39-20-27-13-12-26(34-25(3)40-23-49-34)18-32(27)48-17-9-8-16-47-15-7-6-14-38/h4-5,10-13,18,23-24,29,31,33,43H,6-9,14-17,19-22H2,1-3H3,(H,39,44)/t29-,31+,33?/m1/s1
• InChIKey: OWWFRZPEJAHXFT-MTNBNKOZSA-N
• XLogP: 5.57
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.32
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 137354404) is (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCCCOCCCCCl)c1.

What is the InChIKey of (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is OWWFRZPEJAHXFT-MTNBNKOZSA-N. The full InChI is InChI=1S/C37H47ClN4O6S/c1-24(2)33(42-21-28-10-4-5-11-30(28)36(42)45)37(46)41-22-29(43)19-31(41)35(44)39-20-27-13-12-26(34-25(3)40-23-49-34)18-32(27)48-17-9-8-16-47-15-7-6-14-38/h4-5,10-13,18,23-24,29,31,33,43H,6-9,14-17,19-22H2,1-3H3,(H,39,44)/t29-,31+,33?/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 711.32 g/mol, XLogP of 5.57, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137354404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).